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{
"id": "oqmd-66239",
"created_at": "2022-09-04T15:33:34.954850Z",
"updated_at": "2022-09-04T15:33:34.954877Z",
"structure_string": "Ba12 Ti10 S30 O2\n1.0\n-3.381673 -7.903764 0.000000\n6.763347 0.000000 0.000000\n0.000000 0.000000 23.984872\nBa O S Ti\n12 2 30 10\ndirect\n0.289848 0.444796 0.017180 Ba\n0.217509 0.901365 0.164287 Ba\n0.800655 0.179589 0.178144 Ba\n0.800655 0.621066 0.321855 Ba\n0.217509 0.316144 0.335713 Ba\n0.289848 0.845052 0.482820 Ba\n0.710151 0.555203 0.517180 Ba\n0.782490 0.098634 0.664287 Ba\n0.199344 0.820411 0.678144 Ba\n0.199344 0.378933 0.821855 Ba\n0.782490 0.683856 0.835713 Ba\n0.710151 0.154948 0.982820 Ba\n0.513100 0.756551 0.250000 O\n0.486901 0.243450 0.750000 O\n0.304789 0.948953 0.006440 S\n0.972017 0.532015 0.072473 S\n0.965217 0.029439 0.073802 S\n0.525383 0.307116 0.109834 S\n0.523566 0.783927 0.115364 S\n0.823792 0.696859 0.190578 S\n0.198361 0.390776 0.196170 S\n0.511452 0.255726 0.250000 S\n0.198361 0.807584 0.303830 S\n0.823792 0.126934 0.309423 S\n0.523566 0.739639 0.384636 S\n0.525383 0.218266 0.390166 S\n0.965217 0.935778 0.426198 S\n0.972017 0.440001 0.427527 S\n0.304789 0.355837 0.493560 S\n0.695211 0.051048 0.506439 S\n0.027985 0.467985 0.572473 S\n0.034783 0.970560 0.573802 S\n0.474618 0.692884 0.609834 S\n0.476434 0.216072 0.615365 S\n0.176210 0.303143 0.690577 S\n0.801640 0.609224 0.696170 S\n0.488547 0.744274 0.750000 S\n0.801640 0.192415 0.803830 S\n0.176210 0.873067 0.809422 S\n0.476434 0.260361 0.884636 S\n0.474618 0.781735 0.890166 S\n0.034783 0.064222 0.926198 S\n0.027985 0.560000 0.927527 S\n0.695211 0.644163 0.993561 S\n0.000000 0.826811 0.000000 Ti\n0.744482 0.632099 0.094538 Ti\n0.486235 0.549689 0.194557 Ti\n0.486235 0.936545 0.305443 Ti\n0.744482 0.112383 0.405462 Ti\n0.000000 0.173189 0.500000 Ti\n0.255517 0.367902 0.594538 Ti\n0.513765 0.450311 0.694557 Ti\n0.513765 0.063455 0.805444 Ti\n0.255517 0.887616 0.905462 Ti\n",
"nsites": 54,
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"O",
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"Ti"
],
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"volume_molar": 14.298490186969632,
"formula_full": "Ba12 Ti10 S30 O2",
"formula_reduced": "Ba6Ti5S15O",
"formula_anonymous": "AB5C6D15",
"formation_energy": -1.97021492092631,
"spacegroup": 20
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{
"id": "oqmd-1340872",
"created_at": "2022-09-04T15:46:32.032850Z",
"updated_at": "2022-09-04T15:46:32.032877Z",
"structure_string": "Ca26 Sb12\n1.0\n6.882625 0.000000 0.000000\n0.022026 8.476141 0.000000\n3.227980 3.498832 21.970267\nCa Sb\n26 12\ndirect\n0.243215 0.886623 0.012128 Ca\n0.246397 0.386834 0.014013 Ca\n0.775717 0.270304 0.134929 Ca\n0.577555 0.756440 0.135723 Ca\n0.051729 0.887998 0.179888 Ca\n0.260850 0.385396 0.181049 Ca\n0.487835 0.995000 0.273671 Ca\n0.729947 0.492174 0.275265 Ca\n0.966554 0.817551 0.342397 Ca\n0.187343 0.317173 0.342798 Ca\n0.411217 0.631478 0.424037 Ca\n0.660762 0.133267 0.424437 Ca\n0.893012 0.750422 0.499849 Ca\n0.106988 0.249578 0.500151 Ca\n0.339238 0.866733 0.575563 Ca\n0.588783 0.368522 0.575963 Ca\n0.812657 0.682827 0.657202 Ca\n0.033446 0.182449 0.657603 Ca\n0.270053 0.507826 0.724735 Ca\n0.512165 0.005000 0.726329 Ca\n0.739150 0.614604 0.818951 Ca\n0.948271 0.112002 0.820112 Ca\n0.422445 0.243560 0.864277 Ca\n0.224283 0.729696 0.865071 Ca\n0.753603 0.613166 0.985987 Ca\n0.756785 0.113377 0.987872 Ca\n0.994168 0.606325 0.102074 Sb\n0.405052 0.098357 0.103663 Sb\n0.923397 0.155706 0.265642 Sb\n0.305828 0.656417 0.266515 Sb\n0.836347 0.476279 0.421876 Sb\n0.240557 0.975070 0.422270 Sb\n0.759443 0.024930 0.577730 Sb\n0.163653 0.523721 0.578124 Sb\n0.694172 0.343583 0.733485 Sb\n0.076603 0.844294 0.734358 Sb\n0.594948 0.901643 0.896337 Sb\n0.005832 0.393675 0.897926 Sb\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ca",
"Sb"
],
"chemical_system": "Ca-Sb",
"density": 3.2430079303292962,
"density_atomic": 0.02964803956703954,
"volume": 1281.7036321769328,
"volume_molar": 20.312104435717774,
"formula_full": "Ca26 Sb12",
"formula_reduced": "Ca13Sb6",
"formula_anonymous": "A6B13",
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"spacegroup": 2
},
{
"id": "oqmd-689765",
"created_at": "2022-09-04T15:32:00.640271Z",
"updated_at": "2022-09-04T15:32:00.640298Z",
"structure_string": "Sr16 As16 O56\n1.0\n7.083225 -0.000000 0.000000\n0.000000 7.083225 0.000000\n0.000000 0.000000 25.540965\nAs O Sr\n16 56 16\ndirect\n0.852020 0.747477 0.013428 As\n0.260734 0.355218 0.020866 As\n0.598251 0.690164 0.115162 As\n0.003295 0.279418 0.123459 As\n0.252523 0.852020 0.263428 As\n0.644783 0.260734 0.270866 As\n0.309836 0.598251 0.365162 As\n0.720581 0.003295 0.373459 As\n0.147979 0.252523 0.513428 As\n0.739266 0.644783 0.520866 As\n0.401749 0.309836 0.615162 As\n0.996704 0.720581 0.623459 As\n0.747477 0.147979 0.763428 As\n0.355218 0.739266 0.770866 As\n0.690164 0.401749 0.865162 As\n0.279418 0.996704 0.873459 As\n0.440302 0.217928 0.043703 O\n0.040055 0.832266 0.046020 O\n0.717910 0.599382 0.057548 O\n0.124150 0.431168 0.076425 O\n0.817155 0.184914 0.092142 O\n0.435739 0.850305 0.093278 O\n0.483482 0.507992 0.142500 O\n0.157900 0.123327 0.150605 O\n0.761492 0.809158 0.151055 O\n0.951421 0.452158 0.166993 O\n0.411109 0.890128 0.214695 O\n0.779183 0.116337 0.232580 O\n0.080785 0.707570 0.239440 O\n0.447799 0.331581 0.239675 O\n0.782072 0.440302 0.293703 O\n0.167734 0.040055 0.296020 O\n0.400618 0.717910 0.307548 O\n0.568831 0.124150 0.326425 O\n0.815085 0.817155 0.342142 O\n0.149695 0.435739 0.343278 O\n0.492008 0.483482 0.392500 O\n0.876674 0.157900 0.400605 O\n0.190842 0.761492 0.401055 O\n0.547841 0.951421 0.416992 O\n0.109872 0.411109 0.464695 O\n0.883662 0.779183 0.482580 O\n0.292430 0.080785 0.489440 O\n0.668419 0.447799 0.489675 O\n0.559697 0.782072 0.543703 O\n0.959944 0.167734 0.546020 O\n0.282089 0.400618 0.557548 O\n0.875850 0.568831 0.576425 O\n0.182846 0.815085 0.592142 O\n0.564261 0.149695 0.593278 O\n0.516519 0.492008 0.642501 O\n0.842099 0.876674 0.650605 O\n0.238507 0.190842 0.651055 O\n0.048580 0.547841 0.666993 O\n0.588891 0.109872 0.714695 O\n0.220817 0.883662 0.732580 O\n0.919215 0.292430 0.739440 O\n0.552200 0.668419 0.739675 O\n0.217928 0.559697 0.793703 O\n0.832266 0.959944 0.796020 O\n0.599382 0.282089 0.807548 O\n0.431168 0.875850 0.826425 O\n0.184914 0.182846 0.842142 O\n0.850305 0.564261 0.843278 O\n0.507992 0.516519 0.892501 O\n0.123327 0.842099 0.900605 O\n0.809158 0.238507 0.901055 O\n0.452158 0.048580 0.916993 O\n0.890128 0.588891 0.964695 O\n0.116337 0.220817 0.982580 O\n0.707570 0.919215 0.989440 O\n0.331581 0.552200 0.989675 O\n0.339760 0.899345 0.000000 Sr\n0.123129 0.757365 0.138571 Sr\n0.521607 0.154513 0.147232 Sr\n0.727448 0.757838 0.248913 Sr\n0.100656 0.339760 0.249993 Sr\n0.242634 0.123129 0.388571 Sr\n0.845488 0.521607 0.397232 Sr\n0.242161 0.727448 0.498913 Sr\n0.660240 0.100656 0.499993 Sr\n0.876872 0.242634 0.638571 Sr\n0.478394 0.845488 0.647232 Sr\n0.272552 0.242161 0.748913 Sr\n0.899345 0.660240 0.749993 Sr\n0.757365 0.876872 0.888571 Sr\n0.154513 0.478394 0.897232 Sr\n0.757838 0.272552 0.998913 Sr\n",
"nsites": 88,
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"elements": [
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"O",
"Sr"
],
"chemical_system": "As-O-Sr",
"density": 4.531058281075771,
"density_atomic": 0.06867256913925124,
"volume": 1281.443247325689,
"volume_molar": 8.769354103803174,
"formula_full": "Sr16 As16 O56",
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{
"id": "oqmd-11034",
"created_at": "2022-09-04T15:18:02.698563Z",
"updated_at": "2022-09-04T15:18:02.698591Z",
"structure_string": "Ba8 Ge8 Te20\n1.0\n13.592375 0.000000 0.000000\n0.000000 9.341604 0.000000\n0.000000 0.000000 10.090902\nBa Ge Te\n8 8 20\ndirect\n0.165826 0.103400 0.420009 Ba\n0.665826 0.396600 0.420009 Ba\n0.318455 0.559608 0.436732 Ba\n0.818455 0.940392 0.436732 Ba\n0.334173 0.603400 0.920009 Ba\n0.834174 0.896601 0.920009 Ba\n0.181544 0.059608 0.936732 Ba\n0.681545 0.440392 0.936732 Ba\n0.064057 0.523113 0.063047 Ge\n0.564057 0.976888 0.063047 Ge\n0.977529 0.678048 0.230080 Ge\n0.477529 0.821952 0.230080 Ge\n0.435944 0.023113 0.563047 Ge\n0.935943 0.476887 0.563047 Ge\n0.522471 0.178049 0.730079 Ge\n0.022471 0.321952 0.730079 Ge\n0.712931 0.125048 0.157031 Te\n0.212932 0.374953 0.157031 Te\n0.504304 0.545944 0.181572 Te\n0.004304 0.954056 0.181572 Te\n0.784513 0.657496 0.202687 Te\n0.284514 0.842503 0.202687 Te\n0.417964 0.200356 0.363642 Te\n0.917964 0.299643 0.363642 Te\n0.055249 0.678606 0.472701 Te\n0.555249 0.821393 0.472701 Te\n0.787068 0.625048 0.657030 Te\n0.287068 0.874953 0.657030 Te\n0.995696 0.045944 0.681572 Te\n0.495696 0.454056 0.681572 Te\n0.715486 0.157497 0.702687 Te\n0.215486 0.342503 0.702687 Te\n0.082036 0.700356 0.863642 Te\n0.582036 0.799644 0.863642 Te\n0.444751 0.178606 0.972701 Te\n0.944751 0.321393 0.972701 Te\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ba-Ge-Te",
"density": 5.4842958427837285,
"density_atomic": 0.028096725685653304,
"volume": 1281.2880903906268,
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"formula_full": "Ba8 Ge8 Te20",
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"spacegroup": 33
},
{
"id": "oqmd-14714",
"created_at": "2022-09-04T15:18:02.776080Z",
"updated_at": "2022-09-04T15:18:02.776107Z",
"structure_string": "K8 Cd12 Te16\n1.0\n15.178259 0.000000 0.000000\n0.000000 11.444319 0.000000\n0.000000 0.000000 7.375367\nCd K Te\n12 8 16\ndirect\n0.243182 0.597383 0.161366 Cd\n0.243182 0.902617 0.161366 Cd\n0.201444 0.250000 0.231283 Cd\n0.701444 0.250000 0.268717 Cd\n0.743182 0.597383 0.338634 Cd\n0.743182 0.902617 0.338634 Cd\n0.256818 0.097383 0.661365 Cd\n0.256818 0.402617 0.661365 Cd\n0.298556 0.750000 0.731283 Cd\n0.798556 0.750000 0.768717 Cd\n0.756818 0.097383 0.838635 Cd\n0.756818 0.402617 0.838635 Cd\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.534986 0.750000 0.025759 K\n0.034986 0.750000 0.474241 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.965015 0.250000 0.525760 K\n0.465014 0.250000 0.974240 K\n0.866395 0.250000 0.076617 Te\n0.631068 0.031880 0.109445 Te\n0.631068 0.468120 0.109445 Te\n0.857391 0.750000 0.130331 Te\n0.357391 0.750000 0.369670 Te\n0.131068 0.031880 0.390555 Te\n0.131068 0.468120 0.390555 Te\n0.366394 0.250000 0.423384 Te\n0.633606 0.750000 0.576617 Te\n0.868932 0.531880 0.609445 Te\n0.868932 0.968120 0.609445 Te\n0.642609 0.250000 0.630331 Te\n0.142609 0.250000 0.869669 Te\n0.368932 0.531880 0.890555 Te\n0.368932 0.968120 0.890555 Te\n0.133606 0.750000 0.923383 Te\n",
"nsites": 36,
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"elements": [
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"density": 4.800037170539051,
"density_atomic": 0.028100040821536693,
"volume": 1281.1369288975748,
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"formula_full": "K8 Cd12 Te16",
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{
"id": "oqmd-46025",
"created_at": "2022-09-04T15:33:31.538996Z",
"updated_at": "2022-09-04T15:33:31.539024Z",
"structure_string": "Se8 S16 N16 Cl16\n1.0\n10.426698 0.000000 0.019707\n0.000000 9.363413 0.000000\n-3.681356 0.000000 13.109031\nCl N S Se\n16 16 16 8\ndirect\n0.268281 0.173105 0.073943 Cl\n0.910368 0.540125 0.104809 Cl\n0.889050 0.155428 0.129347 Cl\n0.551843 0.497703 0.140512 Cl\n0.448157 0.997703 0.359489 Cl\n0.110950 0.655429 0.370653 Cl\n0.089632 0.040124 0.395190 Cl\n0.731719 0.673104 0.426057 Cl\n0.268281 0.326896 0.573943 Cl\n0.910368 0.959875 0.604809 Cl\n0.889049 0.344572 0.629346 Cl\n0.551844 0.002297 0.640511 Cl\n0.448156 0.502297 0.859488 Cl\n0.110951 0.844571 0.870653 Cl\n0.089632 0.459875 0.895191 Cl\n0.731719 0.826896 0.926057 Cl\n0.518340 0.818910 0.052443 N\n0.056247 0.860404 0.090099 N\n0.286967 0.747480 0.171326 N\n0.694260 0.909915 0.213134 N\n0.305740 0.409916 0.286866 N\n0.713033 0.247479 0.328674 N\n0.943753 0.360405 0.409901 N\n0.481659 0.318909 0.447557 N\n0.518341 0.681090 0.552443 N\n0.056247 0.639596 0.590099 N\n0.286968 0.752520 0.671326 N\n0.694260 0.590084 0.713134 N\n0.305741 0.090085 0.786866 N\n0.713032 0.252521 0.828674 N\n0.943753 0.139595 0.909901 N\n0.481660 0.181091 0.947557 N\n0.246781 0.629839 0.081907 S\n0.550759 0.933918 0.141337 S\n0.189456 0.872556 0.178874 S\n0.789245 0.783856 0.193919 S\n0.210755 0.283857 0.306080 S\n0.810544 0.372556 0.321126 S\n0.449241 0.433919 0.358662 S\n0.753219 0.129838 0.418092 S\n0.246781 0.870161 0.581907 S\n0.550759 0.566082 0.641338 S\n0.189456 0.627444 0.678874 S\n0.789246 0.716144 0.693920 S\n0.210755 0.216143 0.806080 S\n0.810544 0.127444 0.821126 S\n0.449241 0.066082 0.858662 S\n0.753219 0.370162 0.918093 S\n0.958484 0.277272 0.004220 Se\n0.643341 0.687721 0.047541 Se\n0.356659 0.187722 0.452459 Se\n0.041516 0.777272 0.495780 Se\n0.958484 0.222728 0.504220 Se\n0.643341 0.812279 0.547541 Se\n0.356658 0.312278 0.952459 Se\n0.041516 0.722728 0.995780 Se\n",
"nsites": 56,
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"elements": [
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"N",
"S",
"Se"
],
"chemical_system": "Cl-N-S-Se",
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"density_atomic": 0.043732671748813005,
"volume": 1280.507175999828,
"volume_molar": 13.770347246537604,
"formula_full": "Se8 S16 N16 Cl16",
"formula_reduced": "SeS2(NCl)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 14
},
{
"id": "oqmd-1349372",
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"created_at": "2022-09-04T15:33:33.602837Z",
"updated_at": "2022-09-04T15:33:33.602865Z",
"structure_string": "Na16 Al16 As24\n1.0\n13.139575 0.000000 0.012492\n0.000000 6.728811 0.000000\n0.013815 0.000000 14.451152\nAl As Na\n16 24 16\ndirect\n0.315666 0.714279 0.164956 Al\n0.188700 0.238694 0.172025 Al\n0.094202 0.705957 0.230350 Al\n0.410938 0.238626 0.240631 Al\n0.589061 0.738625 0.259369 Al\n0.905798 0.205958 0.269649 Al\n0.811299 0.738695 0.327975 Al\n0.684334 0.214280 0.335044 Al\n0.315666 0.785720 0.664956 Al\n0.188701 0.261305 0.672025 Al\n0.094202 0.794042 0.730350 Al\n0.410939 0.261375 0.740631 Al\n0.589062 0.761375 0.759369 Al\n0.905798 0.294043 0.769650 Al\n0.811300 0.761305 0.827974 Al\n0.684334 0.285721 0.835044 Al\n0.160911 0.548886 0.085224 As\n0.339310 0.052043 0.103256 As\n0.479940 0.532091 0.155854 As\n0.747054 0.840493 0.169658 As\n0.032394 0.031329 0.171780 As\n0.748860 0.217217 0.173500 As\n0.251140 0.717217 0.326500 As\n0.967606 0.531329 0.328220 As\n0.252947 0.340494 0.330343 As\n0.520060 0.032092 0.344146 As\n0.660690 0.552044 0.396745 As\n0.839090 0.048885 0.414776 As\n0.160910 0.951115 0.585224 As\n0.339310 0.447956 0.603256 As\n0.479940 0.967908 0.655855 As\n0.747053 0.659506 0.669658 As\n0.032394 0.468671 0.671779 As\n0.748860 0.282782 0.673500 As\n0.251140 0.782783 0.826500 As\n0.967606 0.968670 0.828221 As\n0.252946 0.159507 0.830342 As\n0.520060 0.467909 0.844145 As\n0.660690 0.947956 0.896744 As\n0.839089 0.451114 0.914777 As\n0.862384 0.053790 0.009876 Na\n0.651027 0.586957 0.019677 Na\n0.565558 0.104029 0.082689 Na\n0.915482 0.552368 0.106734 Na\n0.084518 0.052369 0.393267 Na\n0.434442 0.604028 0.417311 Na\n0.348973 0.086956 0.480323 Na\n0.137615 0.553790 0.490124 Na\n0.862385 0.446210 0.509875 Na\n0.651027 0.913044 0.519677 Na\n0.565558 0.395972 0.582690 Na\n0.915482 0.947631 0.606733 Na\n0.084518 0.447632 0.893267 Na\n0.434442 0.895971 0.917310 Na\n0.348973 0.413043 0.980323 Na\n0.137616 0.946210 0.990125 Na\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"As",
"Na"
],
"chemical_system": "Al-As-Na",
"density": 3.3760554360407813,
"density_atomic": 0.04382947862828548,
"volume": 1277.6788990563132,
"volume_molar": 13.739932457498123,
"formula_full": "Na16 Al16 As24",
"formula_reduced": "Na2Al2As3",
"formula_anonymous": "A2B2C3",
"formation_energy": -0.533104555779042,
"spacegroup": 14
}
]
}